SCHEMBL12837387

SCHEMBL12837387

CN(O)C(=O)[C@H](CN)NC(=O)c1ccc(C#CC#Cc2cccc([N+](=O)[O-])c2)cc1

nearest known ligand 0.45

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
FFAR1 O14842 1/20 0.42
HTT P42858 3/20 0.41
ALDH1A1 P00352 3/20 0.40
MAPT P10636 3/20 0.40
HSP90AA1 P07900 2/20 0.40
NPSR1 Q6W5P4 2/20 0.40
S1PR2 O95136 1/20 0.40
OPRK1 P41145 1/20 0.40
SMN1; SMN2 Q16637 4/20 0.38
MEN1 O00255 3/20 0.38
KMT2A Q03164 3/20 0.38
MITF O75030 1/20 0.38
NPC1 O15118 2/20 0.36
RAB9A P51151 2/20 0.36
TP53 P04637 1/20 0.36
LMNA P02545 1/20 0.36
NFKB1 P19838 1/20 0.36
NFKB2 Q00653 1/20 0.36
RELA Q04206 1/20 0.36

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL399936 0.85 FFAR1 (0.44) FFAR1HTTALDH1A1MAPTHSP90AA1
SCHEMBL404504 0.85 FFAR1 (0.44) FFAR1HTTALDH1A1MAPTHSP90AA1
SCHEMBL440373 0.74 HTT (0.45) HTTALDH1A1MAPTHSP90AA1NPSR1
SCHEMBL400777 0.70 HPGDS (0.44)
SCHEMBL1095096 0.70
SCHEMBL3016953 0.69 GAA (0.51) RAB9A
SCHEMBL3016958 0.69 GAA (0.51) RAB9A
SCHEMBL1105523 0.69 S1PR2 (0.46) FFAR1HTTALDH1A1MAPTHSP90AA1
SCHEMBL404589 0.69 S1PR2 (0.46) FFAR1HTTALDH1A1MAPTHSP90AA1
SCHEMBL404588 0.69 S1PR2 (0.46) FFAR1HTTALDH1A1MAPTHSP90AA1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2295402-A2 Antibacterial agents The University of Washington (US) 2011-03-16 EP disclosed